Structure of PDB 4s21 Chain B Binding Site BS01

Receptor Information
>4s21 Chain B (length=455) Species: 258594 (Rhodopseudomonas palustris CGA009) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TCDDEPIHIPGAIQPHGLLLALAADMTIVAGSDNLPELTIGRSAADVFDS
ETHNRLTIALAEPPIAVTMRKDAGFVGSWHRHDQLVFLELEPPFFRRTNS
AIRRLQAAETLESACAAAAQEVREITGFDRVMIYRFASDFSGEVIAEDRC
AEVESYLGLHFPASDIPAQARRLYTINPVRIIPDINYRPVPVTPDLNPVT
GRPIDLSFAILRSVSPVHLEYMRNIGMHGTMSISILRGERLWGLIACHHR
KPNYVDLDGRQACELVAQVLAWQIGVMEEQAITRQTLKGQAIQRSLINDI
EQLHDHRAGLARNSEALLELMGASGLCLHSREGVITIGQTPPGPIIDQLA
QLAGRSGGSELFQTDRLSTIIPEAGAFAEVASGVLAVPLSRTPPRRVMLW
FRPEVAQTVYWAGNPDKSRTSFAAWTEQTHGRAIAWQPHEVAAAVEIRDL
IIDVI
Ligand information
Ligand IDBLA
InChIInChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34H,1-2,9-12H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-,29-15-
InChIKeyGWZYPXHJIZCRAJ-SRVCBVSDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1\C=C/2\C(=C(C(=O)N2)C=C)C)\C=C/3\C(=C(C(=N3)\C=C/4\C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
OpenEye OEToolkits 1.5.0Cc1c(c([nH]c1C=C2C(=C(C(=O)N2)C=C)C)C=C3C(=C(C(=N3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)O)CCC(=O)O
CACTVS 3.341Cc1c([nH]c(C=C2N=C(C=C3NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)C=C4NC(=O)C(=C4C)C=C
CACTVS 3.341Cc1c([nH]c(\C=C2/N=C(\C=C3/NC(=O)C(=C3C=C)C)C(=C2CCC(O)=O)C)c1CCC(O)=O)\C=C4/NC(=O)C(=C4C)C=C
FormulaC33 H34 N4 O6
NameBILIVERDINE IX ALPHA
ChEMBL
DrugBank
ZINCZINC000103534374
PDB chain4s21 Chain B Residue 900 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4s21 Light Signaling Mechanism of Two Tandem Bacteriophytochromes.
Resolution3.25 Å
Binding residue
(original residue number in PDB)		C15 M169 Y171 S201 D202 I203 P204 Y211 R217 R249 V251 S252 V254 H255 Y258 T267 M268 S269 A283 H285
Binding residue
(residue number reindexed from 1)		C2 M132 Y134 S164 D165 I166 P167 Y174 R180 R212 V214 S215 V217 H218 Y221 T230 M231 S232 A246 H248
Annotation score4
Enzymatic activity
Enzyme Commision number 2.7.13.3: histidine kinase.
Gene Ontology
Biological Process
GO:0006355 regulation of DNA-templated transcription
GO:0009584 detection of visible light

View graph for
Biological Process
External links
PDB RCSB:4s21, PDBe:4s21, PDBj:4s21
PDBsum4s21
PubMed26095026
UniProtQ6N5G3

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